Influence of the Coulomb parameter U on partial densities of states of CuGeO $_\mathsf{3}$: comparison with X-ray spectral data

A. Galakhov (), V. Galakhov, V. Anisimov, E. Kurmaev, A. Sokolov, L. Gridneva, V. Maltsev, L. Leonyuk, A. Moewes, S. Bartkowski, M. Neumann and J. Nordgren

The European Physical Journal B: Condensed Matter and Complex Systems, 2004, vol. 41, issue 3, 295-300

Abstract: The electronic structure of the strongly Coulomb correlated cuprate CuGeO 3 has been calculated by the local-density-approximation method (LDA + U). The parameter U was varied from 0 to 8 eV. The results of the band-structure calculations are compared with experimental data obtained by means of X-ray photoelectron and resonant X-ray emission spectroscopy methods (Cu L $\alpha$ and O K $\alpha$ X-ray emission spectra). It is established that a LDA + U calculation with U=4 eV reproduces well the X-ray photoelectron and X-ray resonant emission spectral data. Copyright Springer-Verlag Berlin/Heidelberg 2004

Date: 2004
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DOI: 10.1140/epjb/e2004-00320-9

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